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MMsINC code: MMs00765202

Type: Ionized
Formula: C₁₇H₁₅ClNO₃S-

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C(=O)[O-])C

InChI:

InChI=1/C17H16ClNO3S/c1-9-2-7-12-13(8-9)23-16(14(12)17(21)22)19-15(20)10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20)(H,21,22)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9898 kcal/mol

Physical Properties
Molecular Weight: 348.83 g/mol	logS: -5.88805	SlogP: 3.14204	Reactive groups: 0

Topological Properties
Globularity: 0.0195575	Sterimol/B1: 2.71872	Sterimol/B2: 2.90532	Sterimol/B3: 3.24795
Sterimol/B4: 6.27638	Sterimol/L: 18.604

Surface and Volume Properties
Accessible surface: 559.715	Positive charged surface: 290.942	Negative charged surface: 268.773	Volume: 305.75
Hydrophobic surface: 432.208	Hydrophilic surface: 127.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00765201
CHEMBRIDGE-ZINC04184633